4-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C22H20N4O4 — CID 42588804

IUPAC4-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1cccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3ccc4nccnc4c3)C2)c1
InChIInChI=1S/C22H20N4O4/c1-30-16-4-2-3-14(11-16)18-13-20(26(25-18)21(27)7-8-22(28)29)15-5-6-17-19(12-15)24-10-9-23-17/h2-6,9-12,20H,7-8,13H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeyRHHUTSZIFGBJNR-FQEVSTJZSA-N
MW404.43 g/mol
LogP3.18
Rot. Bonds6

About 4-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 42588804) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID42588804
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name4-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1cccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3ccc4nccnc4c3)C2)c1
InChIInChI=1S/C22H20N4O4/c1-30-16-4-2-3-14(11-16)18-13-20(26(25-18)21(27)7-8-22(28)29)15-5-6-17-19(12-15)24-10-9-23-17/h2-6,9-12,20H,7-8,13H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeyRHHUTSZIFGBJNR-FQEVSTJZSA-N
XLogP3.18
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(3,4-dimethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 16877097
4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949035
4-oxo-4-[5-(4-phenoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949165
1-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one
CID 42535670
4-[5-(4-ethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 42650303
4-oxo-4-[5-(4-pyridin-3-ylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949116
(3-methoxyphenyl)-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)methanone
CID 17498000
5-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 124890746
4-[5-(4-chlorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 170949200
4-oxo-4-(3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid
CID 42649953
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
1-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)propan-1-one
CID 17497996

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 42588804) is 4-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is COc1cccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3ccc4nccnc4c3)C2)c1.
What is the InChIKey of 4-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is RHHUTSZIFGBJNR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-30-16-4-2-3-14(11-16)18-13-20(26(25-18)21(27)7-8-22(28)29)15-5-6-17-19(12-15)24-10-9-23-17/h2-6,9-12,20H,7-8,13H2,1H3,(H,28,29)/t20-/m0/s1.
What are the key properties of 4-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 404.43 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 42588804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).